From U6124673@ucsvc.ucs.unimelb.edu.au Thu Nov 11 03:25:42 1993 Received: from MUWAYB.UCS.UNIMELB.EDU.AU for U6124673@ucsvc.ucs.unimelb.edu.au by www.ccl.net (8.6.1/930601.1506) id DAA02847; Thu, 11 Nov 1993 03:00:02 -0500 From: Received: from hermes.ucs.unimelb.EDU.AU by muwayb.ucs.unimelb.edu.au (PMDF V4.2-14 #4399) id <01H577BQZP5S001WDR@muwayb.ucs.unimelb.edu.au>; Thu, 11 Nov 1993 18:59:42 +1000 Received: from ucsvc.ucs.unimelb.edu.au by ucsvc.ucs.unimelb.edu.au (PMDF V4.2-14 #4399) id <01H5775LCQIO8WWGNB@ucsvc.ucs.unimelb.edu.au>; Thu, 11 Nov 1993 18:59:23 +1000 Date: Thu, 11 Nov 1993 18:59:23 +1000 Subject: gaussian90 integrals To: CHEMISTRY@ccl.net Message-id: <01H5775LE2QQ8WWGNB@ucsvc.ucs.unimelb.edu.au> X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Could anyone please tell me what the form of the 2-electron integrals printed by Gaussian-90 is? e.g., are they in the form [i(1)j(2)|k(1)l(2)] ? ... I wish to obtain integrals such as [ab|ab] and [ab|ba]. Also, what are the "multipole matrices" which are also printed when the integrals are dumped? Thanks for any help, Greg Scholes From pis_diez@cpd.uva.es Thu Nov 11 05:25:46 1993 Received: from relay.rediris.es for pis_diez@cpd.uva.es by www.ccl.net (8.6.1/930601.1506) id EAA03083; Thu, 11 Nov 1993 04:50:41 -0500 Return-receipt-to: Reinaldo Pis Diez Received: from rediris.es by relay.rediris.es (PMDF V4.2-11 #4193) id <01H56NGN6LGG8WXAP8@relay.rediris.es>; Thu, 11 Nov 1993 10:46:06 GMT+1 X400-Received: by mta iris-dcp in /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 11 Nov 1993 10:43:23 UTC+0100 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Thu, 11 Nov 1993 10:30:57 UTC+0100 Date: Thu, 11 Nov 1993 10:30:57 UTC+0100 From: Reinaldo Pis Diez Subject: Fullerene coordinates To: chemistry@ccl.net (confirm) Message-id: <269*/RFC-822=pis(u)diez(a)cpd.uva.es/OU=cpd/O=uva/PRMD=iris/ADMD=mensatex/C=es/@MHS> Content-identifier: 269 Content-transfer-encoding: 7BIT Conversion: Prohibited X400-Content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=iris/ADMD=mensatex/C=es/;931111103057] X400-Originator: pis_diez@cpd.uva.es X400-Recipients: chemistry@ccl.net Hi all netters! Recently I retrieved the files with fullerene coordinates via ftp. I found these very useful. Does anyone out there have the coordi- nates for C_960? I'd appreciate very much such information. Answers can be directed to me. I'll summarize if someone is interested in the subject. Regards, Reinaldo ****************************************************************************** Dr. Reinaldo PIS DIEZ Departamento de Fisica Teorica * Department of Theoretical Physics * Facultad de Ciencias * Faculty of Sciences * E 47011 Valladolid, Spain * E 47011 Valladolid, Spain * Phone: +34 83 42 31 47 Fax: +34 83 42 30 13 Email: pis_diez@cpd.uva.es ****************************************************************************** From msrag@csv.warwick.ac.uk Thu Nov 11 09:25:49 1993 Received: from clover.csv.warwick.ac.uk for msrag@csv.warwick.ac.uk by www.ccl.net (8.6.1/930601.1506) id JAA04402; Thu, 11 Nov 1993 09:11:55 -0500 Date: Thu, 11 Nov 1993 14:11:39 GMT From: Dr D Buttar Message-Id: <11451.199311111411@clover.csv.warwick.ac.uk> Received: by clover.csv.warwick.ac.uk id AA11451; Thu, 11 Nov 1993 14:11:39 GMT To: chemistry@ccl.net Subject: Orbital Plotting Packages I have been asked by a colleague if there are any graphic packages that interface with mopac. Ideally a program that will plot the orbitals produced by the mopac program. Any information on such packages would be much appreciated. Many Thanks, David Buttar. From lith!kestas@ucdavis.edu Thu Nov 11 09:37:01 1993 Received: from ucdavis.ucdavis.edu for lith!kestas@ucdavis.edu by www.ccl.net (8.6.1/930601.1506) id JAA04407; Thu, 11 Nov 1993 09:12:13 -0500 Received: from lith.UUCP by ucdavis.ucdavis.edu (4.1/UCD2.05) id AA14163; Thu, 11 Nov 93 06:06:35 PST Received: by lith.UUCP (smail2.5.3-coh) id AA00766; 11 Nov 93 06:04:11 PST (Thu) Subject: Accessing data on Aldrich CD-ROM To: CHEMISTRY@ccl.net From: Kestutis Sliupas X-Mailer: ELM [version 2.3 PL11] Message-Id: <9311110604.AA00764@lith.UUCP> Date: 11 Nov 93 06:04:11 PST (Thu) Hi: We have built an inventory control program for chemical reagents using MACCS and Rdb. However, populating the data fields for many of the reagents is time consuming. The structural component is relatively easy to find, but the CAS number, Aldrich reagent name, and Aldrich catalog number fields are problematic. This is especially true for older reagents, and other vendor's products. Since the majority of the reagents are from Aldrich, we would like to create a RDB table of CAS numbers, Aldrich reagent name and purity, and Aldrich catalog number. The Aldrich MSDS CD-ROM has this info. for about 50+K reagents, but has a clunky MS-DOS search program and a unknown data format. It also would by nice to create a name synonymn table, since the same reagent wears many faces :-) What is the data format used on the CDROM? Is there any way to extract this info., or are there any other data sources out there (preferably available by ftp or tape)? Please respond e-mail, and I will summarise in a week or so. -- Regards, Kestas Kestutis Sliupas x (510) 231-1540 (work voice) ucdavis!lith!kestas x (510) 231-1285 (work FAX) USA CA From PATTABIR@FCRFV1.NCIFCRF.GOV Thu Nov 11 14:25:50 1993 Received: from FCRFV1.NCIFCRF.GOV for PATTABIR@FCRFV1.NCIFCRF.GOV by www.ccl.net (8.6.1/930601.1506) id OAA07893; Thu, 11 Nov 1993 14:14:46 -0500 Date: Thu, 11 Nov 1993 14:16:18 -0500 (EST) From: "N. Pattabiraman (301)-846-5705" To: chemistry@ccl.net CC: PATTABIR@FCRFV1.NCIFCRF.GOV Message-Id: <931111141618.20401e68@FCRFV1.NCIFCRF.GOV> Subject: Misfolded Protein Structures Dear Netters: I am interested in obtaining coordinates (in PDB format) for misfolded proteins. I would appreciate if you would send coordinates for such structurs. I will summarize the response. Thanks Pat From Max.H.Nanao@williams.edu Thu Nov 11 20:25:53 1993 Received: from rowe.williams.edu for Max.H.Nanao@williams.edu by www.ccl.net (8.6.1/930601.1506) id TAA09796; Thu, 11 Nov 1993 19:53:05 -0500 Received: from hancock.cc.williams.edu by rowe.williams.edu with SMTP id AA29309 (5.65c/IDA-1.4.4 for ); Thu, 11 Nov 1993 19:53:04 -0500 Received: from localhost by hancock.cc.williams.edu (4.1/client-1.3) id AA22547; Thu, 11 Nov 93 19:53:03 EST Message-Id: <9311120053.AA22547@hancock.cc.williams.edu> To: CHEMISTRY@ccl.net Subject: MULTI Date: Thu, 11 Nov 93 19:53:02 -0500 From: Max Nanao Does anyone know where I might find the molecular modelling program MULTI, put out by the NIH? I have tried ns.niehs.nih.gov, which is supposed to be the distribution site, but the directory called MULTI-3.1 was empty. Any suggestions? Max Nanao 95mhn@cc.williams.edu or nanao@frodo.mgh.harvard.edu